A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS

Adsorption of azoles on thermodynamically inferior Cu2O(111) is so much stronger than on superior Cu2O(111)-w/o-CuCUS that it compensates its thermodynamic deficiency, unless the conditions are too oxygen rich and/or azole lean.

Download Full-text

Structure Sensitivity for Forward and Reverse Water-Gas Shift Reactions on Copper Surfaces: A DFT Study

The Journal of Physical Chemistry Letters ◽

10.1021/jz101150w ◽

2010 ◽

Vol 1 (20) ◽

pp. 3053-3057 ◽

Cited By ~ 82

Author(s):

Gui-Chang Wang ◽

Junji Nakamura

Keyword(s):

Structure Sensitivity ◽

Water Gas Shift ◽

Dft Study ◽

Copper Surfaces ◽

Reverse Water Gas Shift ◽

Water Gas

Download Full-text

DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding

Metals ◽

10.3390/met8050310 ◽

2018 ◽

Vol 8 (5) ◽

pp. 310 ◽

Cited By ~ 10

Author(s):

Dunja Gustinčič ◽

Anton Kokalj

Keyword(s):

Corrosion Inhibitors ◽

Dft Study ◽

Copper Surfaces ◽

Surface Bonding ◽

Molecule Surface

Download Full-text

Adsorption of the formate species on copper surfaces: a DFT study

Surface Science ◽

10.1016/s0039-6028(99)00605-6 ◽

1999 ◽

Vol 432 (3) ◽

pp. 279-290 ◽

Cited By ~ 44

Author(s):

J.R.B Gomes ◽

J.A.N.F Gomes

Keyword(s):

Dft Study ◽

Copper Surfaces

Download Full-text

DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: II. Lateral Interactions and Thermodynamic Stability

Metals ◽

10.3390/met8050311 ◽

2018 ◽

Vol 8 (5) ◽

pp. 311 ◽

Cited By ~ 7

Author(s):

Dunja Gustinčič ◽

Anton Kokalj

Keyword(s):

Thermodynamic Stability ◽

Corrosion Inhibitors ◽

Dft Study ◽

Lateral Interactions ◽

Copper Surfaces

Download Full-text

Effect of surface morphology on methane interaction with calcite: a DFT study

RSC Advances ◽

10.1039/d0ra02471f ◽

2020 ◽

Vol 10 (28) ◽

pp. 16669-16674

Author(s):

Abdulmujeeb T. Onawole ◽

Ibnelwaleed A. Hussein ◽

Giuliano Carchini ◽

A. Sakhaee-Pour ◽

Golibjon R. Berdiyorov

Keyword(s):

Surface Morphology ◽

Dft Study ◽

P Adsorption ◽

Surface Energies ◽

Effect Of Surface

Adsorption and surface energies of methane on different calcite morphologies.

Download Full-text

A DFT study of the adsorption of short peptides on Mg and Mg-based alloy surfaces

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07431j ◽

2018 ◽

Vol 20 (5) ◽

pp. 3602-3607 ◽

Cited By ~ 9

Author(s):

Zhe Fang ◽

Jianfeng Wang ◽

Shijie Zhu ◽

Xiaofan Yang ◽

Yu Jia ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Van Der Waals ◽

Mg Alloys ◽

Dft Study ◽

Short Peptides ◽

First Principles Calculations ◽

Functional Theory ◽

P Adsorption

Adsorption of short peptides, including three dipeptides: Arg–Gly, Gly–Asp, Arg–Asp, and one tripeptide RGD, on the surfaces of Mg and Mg alloys (Mg–Zn, Mg–Y, and Mg–Nd), was studied using first-principles calculations based on density functional theory (DFT), considering van der Waals (vdW) correction.

Download Full-text